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ReHg2Ir

Alexandria ALEX

Alex-ID: agm002880077 · Space group: I-42d (#122)

Basic Information

Formula
ReHg2Ir
Alex-ID
agm002880077
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
156.71
ų
Cell a
7.6768
Å
Cell b
7.6768
Å
Cell c
6.0446
Å
α angle
50.58
°
β angle
50.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHg2Ir
Re
2.00 · 25.0%
Ir
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4401
eV/atom
Formation energy
1.3020
eV/atom
Corrected total energy
-33.6459
eV
Raw total energy
-33.6459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8698
Total magnetisation
2.4661
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hg ReIr

Computed at

2017-02-20 13:17:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002880077).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002880077
data_agm002880077
_cell_length_a     7.67676
_cell_length_b     7.67676
_cell_length_c     6.04464
_cell_angle_alpha  50.57959
_cell_angle_beta   50.57959
_cell_angle_gamma  90.00000
_cell_volume       156.71359
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.62813 0.12500 0.25000 1.00000
  Hg2 Hg 0.12187 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.37187 0.75000 1.00000
  Hg4 Hg 0.87500 0.87813 0.75000 1.00000
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